REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLDQ DDIATYFcQQ GTTLPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 I N 1.695 122.258 120.570 -0.012 0.000 2.598 2 I HA 0.029 4.199 4.170 0.000 0.000 0.284 2 I C 0.870 176.985 176.117 -0.002 0.000 1.140 2 I CA 0.312 61.608 61.300 -0.008 0.000 1.420 2 I CB 0.541 38.529 38.000 -0.019 0.000 1.387 2 I HN 0.228 nan 8.210 nan 0.000 0.553 3 Q N 7.322 127.129 119.800 0.012 0.000 2.279 3 Q HA 0.355 4.695 4.340 0.000 0.000 0.256 3 Q C -1.046 174.970 176.000 0.026 0.000 0.937 3 Q CA -0.745 55.072 55.803 0.023 0.000 0.933 3 Q CB 0.916 29.672 28.738 0.029 0.000 1.189 3 Q HN 0.495 nan 8.270 nan 0.000 0.417 4 M N 2.624 122.242 119.600 0.031 0.000 2.404 4 M HA 0.407 4.887 4.480 0.000 0.000 0.338 4 M C -0.761 175.578 176.300 0.066 0.000 1.150 4 M CA -0.427 54.894 55.300 0.035 0.000 1.016 4 M CB 1.571 34.176 32.600 0.009 0.000 1.672 4 M HN 0.494 nan 8.290 nan 0.000 0.448 5 T N 2.881 117.479 114.554 0.073 0.000 2.949 5 T HA 0.403 4.753 4.350 0.000 0.000 0.300 5 T C -0.548 174.214 174.700 0.104 0.000 0.988 5 T CA -0.657 61.494 62.100 0.085 0.000 0.993 5 T CB 1.325 70.235 68.868 0.071 0.000 0.984 5 T HN 0.513 nan 8.240 nan 0.000 0.442 6 Q N 1.950 121.820 119.800 0.117 0.000 2.431 6 Q HA 0.256 4.596 4.340 0.000 0.000 0.249 6 Q C 1.319 177.380 176.000 0.101 0.000 1.025 6 Q CA -0.535 55.350 55.803 0.136 0.000 0.835 6 Q CB 0.930 29.768 28.738 0.167 0.000 1.207 6 Q HN 0.865 nan 8.270 nan 0.000 0.490 7 T N -1.660 112.947 114.554 0.090 0.000 2.929 7 T HA -0.086 4.264 4.350 0.000 0.000 0.271 7 T C 0.886 175.620 174.700 0.057 0.000 1.085 7 T CA 0.792 62.932 62.100 0.066 0.000 1.125 7 T CB 0.001 68.903 68.868 0.057 0.000 0.874 7 T HN 0.317 nan 8.240 nan 0.000 0.494 8 T N 1.909 116.501 114.554 0.065 0.000 2.794 8 T HA 0.500 4.850 4.350 0.000 0.000 0.280 8 T C 0.848 175.581 174.700 0.054 0.000 0.987 8 T CA -0.494 61.637 62.100 0.051 0.000 0.993 8 T CB 1.741 70.637 68.868 0.046 0.000 0.939 8 T HN 0.348 nan 8.240 nan 0.000 0.449 9 S N 0.987 116.710 115.700 0.038 0.000 2.526 9 S HA 0.262 4.732 4.470 0.000 0.000 0.220 9 S C 0.675 175.289 174.600 0.023 0.000 1.017 9 S CA -0.499 57.718 58.200 0.028 0.000 0.930 9 S CB 0.473 63.687 63.200 0.023 0.000 0.856 9 S HN 0.437 nan 8.310 nan 0.000 0.497 10 S N 1.472 117.186 115.700 0.024 0.000 2.521 10 S HA 0.813 5.283 4.470 0.000 0.000 0.295 10 S C -1.423 173.196 174.600 0.033 0.000 1.098 10 S CA -0.552 57.663 58.200 0.025 0.000 0.999 10 S CB 1.954 65.158 63.200 0.007 0.000 1.034 10 S HN 0.277 nan 8.310 nan 0.000 0.483 11 L N 2.284 123.535 121.223 0.046 0.000 2.526 11 L HA 0.713 5.053 4.340 0.000 0.000 0.263 11 L C -0.945 175.962 176.870 0.061 0.000 0.943 11 L CA 0.040 54.907 54.840 0.045 0.000 0.859 11 L CB 2.103 44.186 42.059 0.041 0.000 1.313 11 L HN 0.678 nan 8.230 nan 0.000 0.406 12 S N 3.327 119.061 115.700 0.056 0.000 2.614 12 S HA 1.010 5.480 4.470 0.000 0.000 0.288 12 S C -1.234 173.405 174.600 0.064 0.000 1.137 12 S CA 0.328 58.577 58.200 0.082 0.000 0.992 12 S CB 1.390 64.648 63.200 0.097 0.000 1.026 12 S HN 1.205 nan 8.310 nan 0.000 0.486 13 A N 3.029 125.886 122.820 0.063 0.000 2.609 13 A HA 0.816 5.136 4.320 0.000 0.000 0.291 13 A C -0.505 177.096 177.584 0.029 0.000 1.096 13 A CA -0.747 51.311 52.037 0.034 0.000 0.684 13 A CB 1.321 20.324 19.000 0.004 0.000 1.282 13 A HN 0.765 nan 8.150 nan 0.000 0.412 14 S N 0.207 115.912 115.700 0.009 0.000 2.617 14 S HA 0.524 4.994 4.470 0.000 0.000 0.269 14 S C 0.319 174.907 174.600 -0.020 0.000 1.292 14 S CA -0.526 57.670 58.200 -0.006 0.000 1.010 14 S CB 0.403 63.597 63.200 -0.010 0.000 0.944 14 S HN 0.538 nan 8.310 nan 0.000 0.536 15 L N 1.641 122.847 121.223 -0.028 0.000 2.506 15 L HA 0.246 4.586 4.340 0.000 0.000 0.281 15 L C 1.679 178.526 176.870 -0.039 0.000 1.228 15 L CA 0.774 55.594 54.840 -0.034 0.000 0.850 15 L CB -0.366 41.672 42.059 -0.035 0.000 1.110 15 L HN 1.061 nan 8.230 nan 0.000 0.496 16 G N 1.153 109.924 108.800 -0.049 0.000 2.267 16 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 16 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 16 G C 0.168 175.032 174.900 -0.060 0.000 0.998 16 G CA 0.219 45.287 45.100 -0.054 0.000 0.620 16 G HN 0.652 nan 8.290 nan 0.000 0.529 17 D N -0.122 120.244 120.400 -0.056 0.000 2.369 17 D HA 0.524 5.164 4.640 0.000 0.000 0.241 17 D C 0.887 177.137 176.300 -0.083 0.000 1.271 17 D CA 0.037 54.002 54.000 -0.059 0.000 0.942 17 D CB 0.376 41.149 40.800 -0.044 0.000 1.129 17 D HN 0.461 nan 8.370 nan 0.000 0.476 18 R N -0.022 120.429 120.500 -0.081 0.000 2.514 18 R HA 0.641 4.981 4.340 0.000 0.000 0.301 18 R C -1.695 174.547 176.300 -0.096 0.000 0.962 18 R CA -0.658 55.381 56.100 -0.102 0.000 0.882 18 R CB 0.979 31.225 30.300 -0.090 0.000 1.143 18 R HN 0.189 nan 8.270 nan 0.000 0.452 19 V N 2.531 122.371 119.914 -0.125 0.000 2.841 19 V HA 0.395 4.515 4.120 0.000 0.000 0.310 19 V C -0.647 175.360 176.094 -0.145 0.000 1.090 19 V CA -0.708 61.523 62.300 -0.116 0.000 0.930 19 V CB 2.555 34.310 31.823 -0.114 0.000 1.014 19 V HN 0.833 nan 8.190 nan 0.000 0.425 20 T N 5.355 119.840 114.554 -0.114 0.000 2.797 20 T HA 0.693 5.043 4.350 0.000 0.000 0.279 20 T C -0.485 174.148 174.700 -0.110 0.000 0.991 20 T CA -0.158 61.867 62.100 -0.126 0.000 0.979 20 T CB 0.946 69.765 68.868 -0.081 0.000 0.943 20 T HN 0.397 nan 8.240 nan 0.000 0.444 21 I N 3.018 123.488 120.570 -0.166 0.000 2.378 21 I HA 0.437 4.607 4.170 0.000 0.000 0.291 21 I C 0.481 176.624 176.117 0.044 0.000 0.992 21 I CA -0.714 60.541 61.300 -0.075 0.000 1.154 21 I CB 1.797 39.718 38.000 -0.131 0.000 1.315 21 I HN 0.595 nan 8.210 nan 0.000 0.448 22 S N 5.408 121.207 115.700 0.166 0.000 2.593 22 S HA 0.674 5.144 4.470 0.000 0.000 0.297 22 S C -0.769 174.049 174.600 0.364 0.000 1.112 22 S CA -0.600 57.750 58.200 0.250 0.000 1.043 22 S CB 1.959 65.245 63.200 0.143 0.000 1.054 22 S HN 0.779 nan 8.310 nan 0.000 0.516 23 c N 3.116 121.946 118.600 0.384 0.000 2.535 23 c HA 0.792 5.362 4.570 0.000 0.000 0.319 23 c C -0.685 173.540 174.090 0.226 0.000 1.171 23 c CA -0.472 56.018 56.329 0.268 0.000 1.394 23 c CB 0.957 43.544 42.510 0.127 0.000 1.990 23 c HN 1.138 nan 8.230 nan 0.000 0.466 24 R N 3.676 124.268 120.500 0.154 0.000 2.621 24 R HA 0.771 5.111 4.340 0.000 0.000 0.292 24 R C -0.862 175.503 176.300 0.108 0.000 0.969 24 R CA -0.198 55.986 56.100 0.140 0.000 0.887 24 R CB 1.871 32.230 30.300 0.099 0.000 1.180 24 R HN 0.934 nan 8.270 nan 0.000 0.450 25 A N 1.549 124.443 122.820 0.123 0.000 2.337 25 A HA 0.299 4.619 4.320 0.000 0.000 0.329 25 A C 0.904 178.527 177.584 0.066 0.000 1.146 25 A CA -0.405 51.683 52.037 0.084 0.000 0.800 25 A CB 1.425 20.485 19.000 0.100 0.000 1.220 25 A HN 0.941 nan 8.150 nan 0.000 0.472 26 S N 0.950 116.677 115.700 0.045 0.000 2.419 26 S HA -0.112 4.358 4.470 0.000 0.000 0.235 26 S C 0.666 175.288 174.600 0.037 0.000 1.019 26 S CA 1.453 59.675 58.200 0.037 0.000 0.982 26 S CB -0.491 62.725 63.200 0.027 0.000 0.789 26 S HN 1.042 nan 8.310 nan 0.000 0.490 27 Q N -0.379 119.447 119.800 0.044 0.000 2.511 27 Q HA 0.399 4.739 4.340 0.000 0.000 0.289 27 Q C -1.819 174.222 176.000 0.068 0.000 1.021 27 Q CA -1.038 54.792 55.803 0.046 0.000 0.785 27 Q CB 0.632 29.390 28.738 0.033 0.000 1.472 27 Q HN 0.011 nan 8.270 nan 0.000 0.411 28 D N 1.600 122.041 120.400 0.068 0.000 2.586 28 D HA -0.020 4.620 4.640 0.000 0.000 0.234 28 D C 0.424 176.791 176.300 0.112 0.000 1.132 28 D CA 0.494 54.551 54.000 0.095 0.000 0.860 28 D CB 0.494 41.338 40.800 0.074 0.000 1.159 28 D HN 0.602 nan 8.370 nan 0.000 0.490 29 I N -0.566 120.104 120.570 0.167 0.000 4.050 29 I HA 0.201 4.371 4.170 0.000 0.000 0.327 29 I C 0.295 176.557 176.117 0.242 0.000 1.473 29 I CA -0.612 60.781 61.300 0.156 0.000 1.124 29 I CB -0.006 38.037 38.000 0.073 0.000 1.129 29 I HN 0.168 nan 8.210 nan 0.000 0.428 30 S N 2.430 118.275 115.700 0.243 0.000 3.581 30 S HA -0.269 4.201 4.470 0.000 0.000 0.354 30 S C 0.608 175.297 174.600 0.148 0.000 1.059 30 S CA 1.251 59.586 58.200 0.225 0.000 1.060 30 S CB -1.887 61.488 63.200 0.292 0.000 0.908 30 S HN 0.944 nan 8.310 nan 0.000 0.475 31 N N -2.871 115.901 118.700 0.120 0.000 2.972 31 N HA -0.202 4.538 4.740 0.000 0.000 0.225 31 N C -0.395 174.926 175.510 -0.315 0.000 0.883 31 N CA 1.666 54.611 53.050 -0.175 0.000 1.010 31 N CB -1.481 36.673 38.487 -0.555 0.000 1.052 31 N HN 0.695 nan 8.380 nan 0.000 0.598 32 Y N 0.907 121.252 120.300 0.074 0.000 2.518 32 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 32 Y C 0.330 176.139 175.900 -0.153 0.000 1.261 32 Y CA -0.087 58.082 58.100 0.115 0.000 1.856 32 Y CB -0.095 38.422 38.460 0.095 0.000 1.798 32 Y HN 0.154 nan 8.280 nan 0.000 0.440 33 L N 2.997 124.114 121.223 -0.176 0.000 2.386 33 L HA 0.586 4.926 4.340 0.000 0.000 0.271 33 L C -1.216 175.520 176.870 -0.224 0.000 0.993 33 L CA -0.517 54.104 54.840 -0.364 0.000 0.819 33 L CB 1.284 42.901 42.059 -0.737 0.000 1.294 33 L HN 0.292 nan 8.230 nan 0.000 0.414 34 N N 3.139 121.671 118.700 -0.281 0.000 2.292 34 N HA 0.517 5.257 4.740 0.000 0.000 0.303 34 N C -1.869 173.399 175.510 -0.403 0.000 1.140 34 N CA -0.272 52.635 53.050 -0.239 0.000 0.788 34 N CB 1.579 39.967 38.487 -0.165 0.000 1.361 34 N HN 0.500 nan 8.380 nan 0.000 0.489 35 W N 0.788 121.921 121.300 -0.278 0.000 2.739 35 W HA 0.455 5.115 4.660 0.000 0.000 0.331 35 W C -0.909 175.433 176.519 -0.296 0.000 1.049 35 W CA -0.520 56.755 57.345 -0.117 0.000 1.234 35 W CB 1.071 30.534 29.460 0.005 0.000 1.404 35 W HN 0.353 nan 8.180 nan 0.000 0.477 36 Y N 1.517 122.109 120.300 0.487 0.000 2.446 36 Y HA 0.353 4.903 4.550 0.000 0.000 0.345 36 Y C -0.023 176.095 175.900 0.364 0.000 0.984 36 Y CA -1.300 57.013 58.100 0.356 0.000 1.058 36 Y CB 2.129 40.774 38.460 0.309 0.000 1.220 36 Y HN 0.281 nan 8.280 nan 0.000 0.455 37 Q N 3.231 123.232 119.800 0.335 0.000 2.325 37 Q HA 0.316 4.656 4.340 0.000 0.000 0.262 37 Q C -1.347 174.700 176.000 0.079 0.000 0.968 37 Q CA -0.820 55.024 55.803 0.069 0.000 0.877 37 Q CB 1.499 30.240 28.738 0.005 0.000 1.253 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 3.742 123.572 119.800 0.051 0.000 2.307 38 Q HA 0.296 4.636 4.340 0.000 0.000 0.262 38 Q C -1.004 174.985 176.000 -0.018 0.000 0.961 38 Q CA -0.770 55.081 55.803 0.080 0.000 0.882 38 Q CB 1.074 29.954 28.738 0.238 0.000 1.264 38 Q HN 0.383 nan 8.270 nan 0.000 0.446 39 K N 3.861 124.260 120.400 -0.003 0.000 2.098 39 K HA 0.227 4.547 4.320 0.000 0.000 0.257 39 K C -1.899 174.706 176.600 0.008 0.000 0.999 39 K CA -2.100 54.182 56.287 -0.008 0.000 0.924 39 K CB 0.697 33.201 32.500 0.006 0.000 1.028 39 K HN 0.454 nan 8.250 nan 0.000 0.466 40 P HA -0.171 nan 4.420 nan 0.000 0.219 40 P C 0.505 177.817 177.300 0.020 0.000 1.146 40 P CA 1.253 64.365 63.100 0.020 0.000 0.808 40 P CB 0.145 31.856 31.700 0.019 0.000 0.779 41 D N -1.248 119.160 120.400 0.013 0.000 2.371 41 D HA -0.021 4.619 4.640 0.000 0.000 0.221 41 D C 1.464 177.769 176.300 0.008 0.000 0.986 41 D CA 1.058 55.064 54.000 0.010 0.000 0.899 41 D CB -1.051 39.753 40.800 0.006 0.000 0.902 41 D HN 0.261 nan 8.370 nan 0.000 0.530 42 G N 0.073 108.880 108.800 0.011 0.000 2.175 42 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 42 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 42 G C 0.459 175.356 174.900 -0.004 0.000 0.982 42 G CA 0.492 45.594 45.100 0.004 0.000 0.641 42 G HN 0.809 nan 8.290 nan 0.000 0.527 43 T N -1.373 113.184 114.554 0.004 0.000 2.918 43 T HA 0.589 4.939 4.350 0.000 0.000 0.302 43 T C 0.107 174.818 174.700 0.019 0.000 1.045 43 T CA -0.051 62.054 62.100 0.007 0.000 1.114 43 T CB 2.553 71.430 68.868 0.015 0.000 0.965 43 T HN 0.864 nan 8.240 nan 0.000 0.540 44 V N 3.062 122.989 119.914 0.022 0.000 2.604 44 V HA 0.615 4.735 4.120 0.000 0.000 0.305 44 V C -0.122 176.036 176.094 0.107 0.000 1.043 44 V CA -0.877 61.454 62.300 0.051 0.000 0.888 44 V CB 1.966 33.778 31.823 -0.018 0.000 0.995 44 V HN 0.947 nan 8.190 nan 0.000 0.429 45 K N 3.245 123.750 120.400 0.175 0.000 2.468 45 K HA 0.571 4.891 4.320 0.000 0.000 0.252 45 K C -1.384 175.384 176.600 0.280 0.000 0.932 45 K CA -0.903 55.503 56.287 0.200 0.000 0.794 45 K CB 2.680 35.257 32.500 0.129 0.000 1.241 45 K HN 0.507 nan 8.250 nan 0.000 0.428 46 L N 3.917 125.294 121.223 0.257 0.000 2.380 46 L HA 0.225 4.565 4.340 0.000 0.000 0.273 46 L C -0.014 176.896 176.870 0.067 0.000 1.138 46 L CA 0.408 55.278 54.840 0.050 0.000 0.832 46 L CB 0.383 42.359 42.059 -0.138 0.000 1.124 46 L HN 0.769 nan 8.230 nan 0.000 0.454 47 L N 4.669 125.882 121.223 -0.016 0.000 2.347 47 L HA 0.380 4.720 4.340 0.000 0.000 0.196 47 L C 0.223 177.137 176.870 0.074 0.000 1.072 47 L CA 0.212 55.034 54.840 -0.029 0.000 0.817 47 L CB 0.106 42.093 42.059 -0.121 0.000 1.029 47 L HN 0.483 nan 8.230 nan 0.000 0.478 48 I N -0.767 119.870 120.570 0.112 0.000 2.656 48 I HA 0.246 4.416 4.170 0.000 0.000 0.292 48 I C -1.422 174.811 176.117 0.193 0.000 1.144 48 I CA -0.859 60.541 61.300 0.167 0.000 1.038 48 I CB 2.580 40.676 38.000 0.160 0.000 1.244 48 I HN -0.033 nan 8.210 nan 0.000 0.420 49 Y N 4.208 124.539 120.300 0.051 0.000 2.562 49 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 49 Y C -0.323 175.658 175.900 0.136 0.000 1.025 49 Y CA -2.050 56.074 58.100 0.040 0.000 1.082 49 Y CB 0.359 38.822 38.460 0.004 0.000 1.264 49 Y HN 0.548 nan 8.280 nan 0.000 0.478 50 Y N 2.567 122.862 120.300 -0.008 0.000 3.001 50 Y HA -0.314 4.236 4.550 0.000 0.000 0.187 50 Y C 0.965 176.780 175.900 -0.141 0.000 1.462 50 Y CA 1.198 59.218 58.100 -0.132 0.000 0.936 50 Y CB -1.711 36.657 38.460 -0.155 0.000 1.337 50 Y HN 1.091 nan 8.280 nan 0.000 0.428 51 T N -1.426 113.054 114.554 -0.124 0.000 12.566 51 T HA -0.401 3.949 4.350 0.000 0.000 0.419 51 T C 1.134 175.861 174.700 0.044 0.000 1.442 51 T CA 3.436 65.521 62.100 -0.026 0.000 2.381 51 T CB -1.632 67.202 68.868 -0.057 0.000 2.842 51 T HN 1.386 nan 8.240 nan 0.000 0.781 52 S N 1.376 117.033 115.700 -0.073 0.000 2.604 52 S HA 0.343 4.813 4.470 0.000 0.000 0.235 52 S C 0.401 174.935 174.600 -0.110 0.000 1.043 52 S CA -0.529 57.638 58.200 -0.056 0.000 0.997 52 S CB 0.429 63.590 63.200 -0.064 0.000 0.956 52 S HN 0.609 nan 8.310 nan 0.000 0.535 53 R N 1.007 121.349 120.500 -0.263 0.000 2.389 53 R HA 0.384 4.724 4.340 0.000 0.000 0.295 53 R C -1.139 175.014 176.300 -0.246 0.000 1.075 53 R CA -0.546 55.314 56.100 -0.401 0.000 1.005 53 R CB 0.386 30.125 30.300 -0.936 0.000 0.987 53 R HN 0.191 nan 8.270 nan 0.000 0.452 54 L N 3.656 124.865 121.223 -0.022 0.000 2.313 54 L HA 0.062 4.402 4.340 0.000 0.000 0.282 54 L C 0.267 177.327 176.870 0.317 0.000 1.092 54 L CA -0.019 54.902 54.840 0.135 0.000 0.831 54 L CB 0.088 42.213 42.059 0.111 0.000 1.159 54 L HN 0.437 nan 8.230 nan 0.000 0.442 55 H N 2.724 121.942 119.070 0.247 0.000 2.964 55 H HA 0.029 4.585 4.556 0.000 0.000 0.328 55 H C 0.369 175.772 175.328 0.125 0.000 1.030 55 H CA 0.103 56.279 56.048 0.212 0.000 1.445 55 H CB 0.541 30.375 29.762 0.120 0.000 1.449 55 H HN 0.669 nan 8.280 nan 0.000 0.581 56 S N 3.162 118.846 115.700 -0.025 0.000 2.931 56 S HA 0.134 4.604 4.470 0.000 0.000 0.342 56 S C 1.420 175.850 174.600 -0.283 0.000 1.220 56 S CA 1.381 59.489 58.200 -0.154 0.000 1.045 56 S CB -0.885 62.225 63.200 -0.149 0.000 0.758 56 S HN 1.158 nan 8.310 nan 0.000 0.508 57 G N 3.387 112.120 108.800 -0.111 0.000 2.397 57 G HA2 -0.245 3.715 3.960 0.000 0.000 0.211 57 G HA3 -0.245 3.715 3.960 0.000 0.000 0.211 57 G C 0.132 175.027 174.900 -0.007 0.000 1.077 57 G CA -0.187 44.868 45.100 -0.074 0.000 0.649 57 G HN 1.137 nan 8.290 nan 0.000 0.511 58 V N 4.317 124.234 119.914 0.005 0.000 2.493 58 V HA 0.326 4.446 4.120 0.000 0.000 0.292 58 V C -1.283 174.904 176.094 0.155 0.000 1.016 58 V CA -0.440 61.900 62.300 0.066 0.000 1.097 58 V CB 0.725 32.574 31.823 0.043 0.000 0.947 58 V HN 0.300 nan 8.190 nan 0.000 0.479 59 P HA 0.014 nan 4.420 nan 0.000 0.263 59 P C 0.945 178.384 177.300 0.232 0.000 1.175 59 P CA 0.287 63.528 63.100 0.236 0.000 0.761 59 P CB 0.431 32.288 31.700 0.262 0.000 0.794 60 S N 3.739 119.502 115.700 0.105 0.000 2.440 60 S HA -0.233 4.237 4.470 0.000 0.000 0.238 60 S C 1.469 176.076 174.600 0.012 0.000 1.010 60 S CA 0.893 59.132 58.200 0.064 0.000 0.972 60 S CB -0.770 62.446 63.200 0.027 0.000 0.774 60 S HN 0.597 nan 8.310 nan 0.000 0.501 61 R N 0.258 120.722 120.500 -0.062 0.000 2.377 61 R HA 0.099 4.439 4.340 0.000 0.000 0.207 61 R C -0.551 175.533 176.300 -0.359 0.000 1.075 61 R CA 0.454 56.427 56.100 -0.211 0.000 1.035 61 R CB -0.666 29.468 30.300 -0.276 0.000 0.857 61 R HN 0.359 nan 8.270 nan 0.000 0.475 62 F N 1.522 121.439 119.950 -0.054 0.000 2.408 62 F HA 0.384 4.911 4.527 0.000 0.000 0.344 62 F C 0.341 176.091 175.800 -0.082 0.000 1.112 62 F CA -0.393 57.558 58.000 -0.082 0.000 1.096 62 F CB 1.771 40.744 39.000 -0.045 0.000 1.129 62 F HN 0.122 nan 8.300 nan 0.000 0.486 63 S N 1.467 117.199 115.700 0.053 0.000 2.570 63 S HA 0.928 5.398 4.470 0.000 0.000 0.270 63 S C -0.845 173.717 174.600 -0.064 0.000 1.149 63 S CA -0.759 57.438 58.200 -0.004 0.000 0.837 63 S CB 1.739 64.920 63.200 -0.031 0.000 1.124 63 S HN 0.969 nan 8.310 nan 0.000 0.465 64 G N 0.411 109.196 108.800 -0.026 0.000 2.612 64 G HA2 0.752 4.712 3.960 0.000 0.000 0.298 64 G HA3 0.752 4.712 3.960 0.000 0.000 0.298 64 G C -0.982 173.948 174.900 0.050 0.000 1.336 64 G CA -0.604 44.501 45.100 0.009 0.000 0.953 64 G HN 1.508 nan 8.290 nan 0.000 0.482 65 S N -1.124 114.637 115.700 0.101 0.000 2.618 65 S HA 0.980 5.450 4.470 0.000 0.000 0.277 65 S C -0.190 174.488 174.600 0.130 0.000 1.138 65 S CA -0.387 57.854 58.200 0.068 0.000 0.844 65 S CB 2.032 65.239 63.200 0.012 0.000 1.127 65 S HN 2.425 nan 8.310 nan 0.000 0.474 66 G N 0.128 108.938 108.800 0.016 0.000 2.345 66 G HA2 0.490 4.450 3.960 0.000 0.000 0.310 66 G HA3 0.490 4.450 3.960 0.000 0.000 0.310 66 G C -0.946 173.742 174.900 -0.353 0.000 1.476 66 G CA -0.131 44.837 45.100 -0.220 0.000 0.978 66 G HN 1.891 nan 8.290 nan 0.000 0.656 67 S N -0.860 114.448 115.700 -0.654 0.000 2.625 67 S HA 0.964 5.434 4.470 0.000 0.000 0.271 67 S C 1.155 175.478 174.600 -0.462 0.000 1.161 67 S CA 0.542 58.497 58.200 -0.407 0.000 0.820 67 S CB 1.359 64.450 63.200 -0.183 0.000 1.137 67 S HN 2.896 nan 8.310 nan 0.000 0.470 68 G N 1.637 110.363 108.800 -0.122 0.000 2.672 68 G HA2 -0.407 3.553 3.960 0.000 0.000 0.332 68 G HA3 -0.407 3.553 3.960 0.000 0.000 0.332 68 G C 1.011 175.950 174.900 0.065 0.000 1.213 68 G CA 2.210 47.298 45.100 -0.021 0.000 0.980 68 G HN 2.170 nan 8.290 nan 0.000 0.548 69 T N -2.097 112.456 114.554 -0.001 0.000 3.022 69 T HA 0.410 4.760 4.350 0.000 0.000 0.250 69 T C 0.154 174.898 174.700 0.074 0.000 1.060 69 T CA 1.184 63.347 62.100 0.104 0.000 1.013 69 T CB 0.437 69.339 68.868 0.058 0.000 0.982 69 T HN 0.428 nan 8.240 nan 0.000 0.508 70 D N 0.877 121.134 120.400 -0.238 0.000 2.391 70 D HA 0.579 5.219 4.640 0.000 0.000 0.245 70 D C -1.241 174.741 176.300 -0.531 0.000 1.069 70 D CA -0.359 53.524 54.000 -0.194 0.000 0.831 70 D CB 1.260 41.975 40.800 -0.142 0.000 1.204 70 D HN 0.295 nan 8.370 nan 0.000 0.503 71 Y N -0.216 120.139 120.300 0.091 0.000 2.581 71 Y HA 0.541 5.091 4.550 0.000 0.000 0.345 71 Y C 0.069 176.121 175.900 0.253 0.000 1.036 71 Y CA -0.921 57.271 58.100 0.152 0.000 1.042 71 Y CB 2.240 40.790 38.460 0.149 0.000 1.289 71 Y HN 0.274 nan 8.280 nan 0.000 0.471 72 S N 1.438 117.397 115.700 0.432 0.000 2.546 72 S HA 0.650 5.120 4.470 0.000 0.000 0.272 72 S C -2.028 172.597 174.600 0.042 0.000 1.140 72 S CA -0.748 57.612 58.200 0.268 0.000 0.920 72 S CB 1.634 64.886 63.200 0.085 0.000 1.083 72 S HN 0.643 nan 8.310 nan 0.000 0.476 73 L N 2.366 123.303 121.223 -0.477 0.000 2.307 73 L HA 0.767 5.107 4.340 0.000 0.000 0.282 73 L C -0.422 176.179 176.870 -0.449 0.000 1.051 73 L CA 0.490 54.819 54.840 -0.852 0.000 0.804 73 L CB 1.675 42.667 42.059 -1.777 0.000 1.197 73 L HN 0.914 nan 8.230 nan 0.000 0.431 74 T N 6.502 120.869 114.554 -0.313 0.000 2.864 74 T HA 0.545 4.895 4.350 0.000 0.000 0.299 74 T C -0.319 174.243 174.700 -0.230 0.000 1.011 74 T CA -0.151 61.812 62.100 -0.228 0.000 0.975 74 T CB 0.267 69.043 68.868 -0.154 0.000 0.962 74 T HN 0.416 nan 8.240 nan 0.000 0.448 75 I N 3.628 124.027 120.570 -0.284 0.000 2.331 75 I HA 0.467 4.637 4.170 0.000 0.000 0.292 75 I C 0.740 176.676 176.117 -0.303 0.000 0.998 75 I CA -0.488 60.578 61.300 -0.391 0.000 1.267 75 I CB 1.230 38.982 38.000 -0.415 0.000 1.386 75 I HN 0.577 nan 8.210 nan 0.000 0.476 76 S N 4.123 119.635 115.700 -0.312 0.000 2.715 76 S HA 0.429 4.899 4.470 0.000 0.000 0.307 76 S C 0.160 174.630 174.600 -0.217 0.000 1.119 76 S CA -0.899 57.174 58.200 -0.213 0.000 0.937 76 S CB 1.425 64.526 63.200 -0.165 0.000 1.150 76 S HN 0.729 nan 8.310 nan 0.000 0.521 77 N N 0.212 118.823 118.700 -0.148 0.000 2.666 77 N HA -0.165 4.575 4.740 0.000 0.000 0.274 77 N C -0.682 174.746 175.510 -0.137 0.000 1.043 77 N CA 0.111 53.088 53.050 -0.122 0.000 0.782 77 N CB -1.209 37.212 38.487 -0.110 0.000 0.912 77 N HN 0.725 nan 8.380 nan 0.000 0.556 78 L N 1.156 122.306 121.223 -0.121 0.000 2.467 78 L HA 0.330 4.670 4.340 0.000 0.000 0.270 78 L C 0.572 177.398 176.870 -0.072 0.000 1.205 78 L CA 0.555 55.327 54.840 -0.115 0.000 0.828 78 L CB 0.664 42.671 42.059 -0.086 0.000 1.101 78 L HN 0.332 nan 8.230 nan 0.000 0.479 79 D N 1.761 122.132 120.400 -0.047 0.000 2.671 79 D HA 0.123 4.763 4.640 0.000 0.000 0.232 79 D C 0.194 176.501 176.300 0.012 0.000 1.114 79 D CA -0.444 53.545 54.000 -0.017 0.000 0.858 79 D CB 1.888 42.683 40.800 -0.008 0.000 1.544 79 D HN 0.541 nan 8.370 nan 0.000 0.471 80 Q N 1.199 121.003 119.800 0.005 0.000 2.197 80 Q HA -0.202 4.138 4.340 0.000 0.000 0.207 80 Q C 0.824 176.842 176.000 0.030 0.000 0.984 80 Q CA 1.597 57.405 55.803 0.008 0.000 0.869 80 Q CB -0.045 28.690 28.738 -0.006 0.000 0.906 80 Q HN 0.582 nan 8.270 nan 0.000 0.426 81 D N -0.207 120.222 120.400 0.048 0.000 2.363 81 D HA -0.093 4.547 4.640 0.000 0.000 0.220 81 D C 0.352 176.724 176.300 0.120 0.000 0.994 81 D CA 0.383 54.426 54.000 0.071 0.000 0.890 81 D CB 0.228 41.074 40.800 0.077 0.000 0.906 81 D HN 0.075 nan 8.370 nan 0.000 0.530 82 D N -0.270 120.215 120.400 0.141 0.000 2.340 82 D HA 0.070 4.710 4.640 0.000 0.000 0.220 82 D C 0.297 176.748 176.300 0.251 0.000 1.039 82 D CA -0.022 54.127 54.000 0.247 0.000 0.866 82 D CB 0.062 40.989 40.800 0.211 0.000 0.913 82 D HN 0.356 nan 8.370 nan 0.000 0.523 83 I N 1.590 122.245 120.570 0.141 0.000 2.792 83 I HA 0.089 4.259 4.170 0.000 0.000 0.284 83 I C 0.658 176.815 176.117 0.067 0.000 1.166 83 I CA 0.271 61.635 61.300 0.107 0.000 1.375 83 I CB -0.149 37.880 38.000 0.048 0.000 1.421 83 I HN -0.067 nan 8.210 nan 0.000 0.544 84 A N 4.521 127.365 122.820 0.040 0.000 2.467 84 A HA 0.736 5.056 4.320 0.000 0.000 0.301 84 A C -0.691 176.741 177.584 -0.254 0.000 1.126 84 A CA -0.628 51.312 52.037 -0.162 0.000 0.632 84 A CB 1.195 19.986 19.000 -0.349 0.000 1.331 84 A HN 0.355 nan 8.150 nan 0.000 0.482 85 T N 0.886 115.227 114.554 -0.355 0.000 2.823 85 T HA 0.632 4.982 4.350 0.000 0.000 0.279 85 T C -1.529 172.833 174.700 -0.563 0.000 0.998 85 T CA 0.257 62.145 62.100 -0.354 0.000 0.994 85 T CB 0.395 69.088 68.868 -0.291 0.000 0.960 85 T HN 0.344 nan 8.240 nan 0.000 0.448 86 Y N 1.854 122.051 120.300 -0.171 0.000 2.335 86 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 86 Y C -0.491 175.430 175.900 0.035 0.000 0.977 86 Y CA -1.166 56.963 58.100 0.048 0.000 1.114 86 Y CB 1.023 39.562 38.460 0.132 0.000 1.182 86 Y HN 0.531 nan 8.280 nan 0.000 0.463 87 F N 2.418 122.692 119.950 0.540 0.000 2.507 87 F HA 0.543 5.070 4.527 0.000 0.000 0.325 87 F C -0.111 175.915 175.800 0.376 0.000 1.116 87 F CA -1.337 56.918 58.000 0.424 0.000 0.930 87 F CB 1.251 40.462 39.000 0.352 0.000 1.146 87 F HN 0.566 nan 8.300 nan 0.000 0.447 88 c N 2.960 121.668 118.600 0.180 0.000 2.358 88 c HA 0.761 5.331 4.570 0.000 0.000 0.342 88 c C -0.594 173.391 174.090 -0.176 0.000 1.234 88 c CA -0.583 55.440 56.329 -0.510 0.000 1.969 88 c CB 1.243 43.041 42.510 -1.186 0.000 2.346 88 c HN 0.845 nan 8.230 nan 0.000 0.525 89 Q N 2.584 122.222 119.800 -0.269 0.000 2.321 89 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 89 Q C -1.026 174.763 176.000 -0.351 0.000 1.032 89 Q CA -0.020 55.561 55.803 -0.370 0.000 0.784 89 Q CB 2.058 30.595 28.738 -0.336 0.000 1.264 89 Q HN 0.989 nan 8.270 nan 0.000 0.448 90 Q N 1.489 121.086 119.800 -0.339 0.000 2.288 90 Q HA 0.535 4.875 4.340 0.000 0.000 0.258 90 Q C 0.072 175.960 176.000 -0.185 0.000 0.957 90 Q CA 0.048 55.712 55.803 -0.230 0.000 0.919 90 Q CB 1.153 29.789 28.738 -0.170 0.000 1.185 90 Q HN 0.670 nan 8.270 nan 0.000 0.408 91 G N 1.614 110.364 108.800 -0.084 0.000 4.433 91 G HA2 0.143 4.103 3.960 0.000 0.000 0.304 91 G HA3 0.143 4.103 3.960 0.000 0.000 0.304 91 G C 0.252 175.076 174.900 -0.127 0.000 1.254 91 G CA 0.078 45.140 45.100 -0.063 0.000 0.999 91 G HN 0.687 nan 8.290 nan 0.000 0.576 92 T N -0.007 114.464 114.554 -0.139 0.000 3.018 92 T HA 0.218 4.569 4.350 0.000 0.000 0.246 92 T C 1.223 175.809 174.700 -0.191 0.000 1.026 92 T CA 1.463 63.422 62.100 -0.235 0.000 1.081 92 T CB 0.242 69.056 68.868 -0.091 0.000 0.970 92 T HN 0.476 nan 8.240 nan 0.000 0.475 93 T N -0.150 114.329 114.554 -0.125 0.000 2.896 93 T HA 0.706 5.056 4.350 0.000 0.000 0.297 93 T C -0.748 173.900 174.700 -0.086 0.000 1.108 93 T CA -0.925 61.117 62.100 -0.097 0.000 1.004 93 T CB 1.351 70.180 68.868 -0.065 0.000 1.159 93 T HN 0.112 nan 8.240 nan 0.000 0.499 94 L N 2.241 123.422 121.223 -0.070 0.000 2.399 94 L HA 0.523 4.863 4.340 0.000 0.000 0.266 94 L C -1.642 175.202 176.870 -0.042 0.000 1.114 94 L CA -2.088 52.719 54.840 -0.056 0.000 0.804 94 L CB 0.499 42.530 42.059 -0.046 0.000 1.146 94 L HN 0.586 nan 8.230 nan 0.000 0.451 95 P HA 0.273 nan 4.420 nan 0.000 0.274 95 P C -2.699 174.568 177.300 -0.055 0.000 1.231 95 P CA -1.559 61.522 63.100 -0.032 0.000 0.790 95 P CB 0.098 31.792 31.700 -0.011 0.000 0.951 96 P HA 0.150 nan 4.420 nan 0.000 0.271 96 P C -0.332 176.872 177.300 -0.158 0.000 1.218 96 P CA 0.325 63.331 63.100 -0.158 0.000 0.780 96 P CB 0.230 31.822 31.700 -0.180 0.000 0.901 97 T N -0.543 113.847 114.554 -0.273 0.000 2.912 97 T HA 0.725 5.075 4.350 0.000 0.000 0.299 97 T C -0.826 173.690 174.700 -0.307 0.000 1.052 97 T CA -0.590 61.426 62.100 -0.139 0.000 0.996 97 T CB 0.648 69.487 68.868 -0.049 0.000 1.070 97 T HN 0.012 nan 8.240 nan 0.000 0.465 98 F N 0.492 120.421 119.950 -0.035 0.000 2.541 98 F HA 0.762 5.289 4.527 0.000 0.000 0.331 98 F C 1.237 177.070 175.800 0.055 0.000 1.057 98 F CA -0.605 57.391 58.000 -0.007 0.000 0.975 98 F CB 1.496 40.453 39.000 -0.071 0.000 1.246 98 F HN 0.996 nan 8.300 nan 0.000 0.484 99 G N -0.206 108.788 108.800 0.323 0.000 2.588 99 G HA2 0.393 4.353 3.960 0.000 0.000 0.278 99 G HA3 0.393 4.353 3.960 0.000 0.000 0.278 99 G C 0.920 176.046 174.900 0.377 0.000 1.307 99 G CA -0.235 45.029 45.100 0.272 0.000 1.016 99 G HN 0.904 nan 8.290 nan 0.000 0.503 100 G N -1.703 107.257 108.800 0.266 0.000 2.712 100 G HA2 0.476 4.436 3.960 0.000 0.000 0.212 100 G HA3 0.476 4.436 3.960 0.000 0.000 0.212 100 G C 0.945 175.978 174.900 0.221 0.000 1.142 100 G CA 0.956 46.206 45.100 0.250 0.000 0.789 100 G HN 1.977 nan 8.290 nan 0.000 0.535 101 G N -1.562 107.273 108.800 0.057 0.000 2.692 101 G HA2 0.162 4.122 3.960 0.000 0.000 0.686 101 G HA3 0.162 4.122 3.960 0.000 0.000 0.686 101 G C -0.575 174.224 174.900 -0.168 0.000 1.243 101 G CA -0.393 44.422 45.100 -0.474 0.000 0.782 101 G HN 0.662 nan 8.290 nan 0.000 0.625 102 T N 2.748 117.225 114.554 -0.128 0.000 2.847 102 T HA 0.513 4.863 4.350 0.000 0.000 0.291 102 T C 0.225 174.944 174.700 0.031 0.000 0.998 102 T CA -0.793 61.313 62.100 0.010 0.000 0.967 102 T CB 1.387 70.316 68.868 0.101 0.000 0.954 102 T HN 0.640 nan 8.240 nan 0.000 0.441 103 K N 2.387 122.795 120.400 0.014 0.000 2.322 103 K HA 0.381 4.701 4.320 0.000 0.000 0.283 103 K C -0.675 175.988 176.600 0.105 0.000 1.042 103 K CA -0.756 55.557 56.287 0.043 0.000 0.958 103 K CB 0.939 33.457 32.500 0.030 0.000 0.984 103 K HN 0.289 nan 8.250 nan 0.000 0.473 104 L N 3.148 124.467 121.223 0.159 0.000 2.319 104 L HA 0.185 4.525 4.340 0.000 0.000 0.281 104 L C -0.400 176.559 176.870 0.149 0.000 1.005 104 L CA -0.161 54.783 54.840 0.172 0.000 0.828 104 L CB 1.287 43.511 42.059 0.275 0.000 1.227 104 L HN 0.628 nan 8.230 nan 0.000 0.415 105 E N 5.658 125.941 120.200 0.139 0.000 2.197 105 E HA 0.318 4.668 4.350 0.000 0.000 0.281 105 E C -0.920 175.770 176.600 0.149 0.000 0.995 105 E CA -0.824 55.678 56.400 0.169 0.000 0.808 105 E CB 1.043 30.879 29.700 0.227 0.000 1.093 105 E HN 0.510 nan 8.360 nan 0.000 0.394 106 I N 4.097 124.743 120.570 0.126 0.000 2.441 106 I HA 0.132 4.302 4.170 0.000 0.000 0.287 106 I C 0.867 177.051 176.117 0.112 0.000 1.049 106 I CA -0.201 61.149 61.300 0.084 0.000 1.381 106 I CB 0.813 38.830 38.000 0.028 0.000 1.409 106 I HN 0.640 nan 8.210 nan 0.000 0.523 107 K N 5.555 126.005 120.400 0.082 0.000 2.187 107 K HA 0.364 4.684 4.320 0.000 0.000 0.247 107 K C 0.255 176.722 176.600 -0.221 0.000 1.019 107 K CA -0.342 55.973 56.287 0.046 0.000 0.893 107 K CB 0.914 33.460 32.500 0.076 0.000 1.025 107 K HN 0.476 nan 8.250 nan 0.000 0.500 108 R N -0.312 119.878 120.500 -0.516 0.000 2.687 108 R HA 0.237 4.577 4.340 0.000 0.000 0.265 108 R C -1.754 174.245 176.300 -0.501 0.000 1.048 108 R CA -0.547 55.176 56.100 -0.629 0.000 0.884 108 R CB 1.479 31.180 30.300 -0.999 0.000 1.258 108 R HN 0.769 nan 8.270 nan 0.000 0.469 109 A N 2.450 125.126 122.820 -0.240 0.000 2.540 109 A HA 0.134 4.454 4.320 0.000 0.000 0.239 109 A C -0.277 177.309 177.584 0.004 0.000 1.061 109 A CA 0.174 52.163 52.037 -0.080 0.000 0.758 109 A CB 0.001 18.980 19.000 -0.035 0.000 0.991 109 A HN 0.618 nan 8.150 nan 0.000 0.502 110 D N 0.418 120.904 120.400 0.143 0.000 2.478 110 D HA 0.395 5.035 4.640 0.000 0.000 0.234 110 D C 0.176 176.622 176.300 0.243 0.000 1.154 110 D CA 1.772 55.941 54.000 0.281 0.000 0.874 110 D CB 0.721 41.645 40.800 0.207 0.000 1.198 110 D HN 0.803 nan 8.370 nan 0.000 0.455 111 A N 0.903 123.937 122.820 0.357 0.000 2.437 111 A HA 0.645 4.965 4.320 0.000 0.000 0.293 111 A C -0.590 177.206 177.584 0.353 0.000 1.038 111 A CA -0.620 51.593 52.037 0.293 0.000 0.708 111 A CB 1.361 20.513 19.000 0.253 0.000 1.251 111 A HN 0.528 nan 8.150 nan 0.000 0.409 112 A N 3.955 126.924 122.820 0.249 0.000 2.354 112 A HA 0.774 5.094 4.320 0.000 0.000 0.269 112 A C -2.291 175.369 177.584 0.126 0.000 1.109 112 A CA -1.404 50.756 52.037 0.204 0.000 0.800 112 A CB -0.210 18.885 19.000 0.157 0.000 1.045 112 A HN 0.588 nan 8.150 nan 0.000 0.489 113 P HA 0.168 nan 4.420 nan 0.000 0.275 113 P C -0.411 176.928 177.300 0.065 0.000 1.227 113 P CA 0.074 63.216 63.100 0.069 0.000 0.781 113 P CB 0.646 32.256 31.700 -0.150 0.000 0.906 114 T N 2.620 117.236 114.554 0.104 0.000 2.723 114 T HA 0.261 4.611 4.350 0.000 0.000 0.297 114 T C 0.232 174.985 174.700 0.089 0.000 0.925 114 T CA -0.144 62.005 62.100 0.081 0.000 1.030 114 T CB -0.009 68.910 68.868 0.086 0.000 0.905 114 T HN 0.089 nan 8.240 nan 0.000 0.502 115 V N 3.939 123.883 119.914 0.049 0.000 2.472 115 V HA 0.635 4.755 4.120 0.000 0.000 0.290 115 V C 0.006 176.119 176.094 0.032 0.000 1.037 115 V CA -0.768 61.555 62.300 0.038 0.000 0.908 115 V CB 1.826 33.631 31.823 -0.029 0.000 0.985 115 V HN 0.941 nan 8.190 nan 0.000 0.454 116 S N 4.852 120.587 115.700 0.058 0.000 2.571 116 S HA 0.667 5.137 4.470 0.000 0.000 0.284 116 S C -0.678 173.831 174.600 -0.152 0.000 1.128 116 S CA -0.425 57.736 58.200 -0.065 0.000 0.970 116 S CB 1.948 65.181 63.200 0.056 0.000 1.039 116 S HN 0.670 nan 8.310 nan 0.000 0.485 117 I N 2.659 123.056 120.570 -0.289 0.000 2.525 117 I HA 0.680 4.850 4.170 0.000 0.000 0.301 117 I C -1.766 174.053 176.117 -0.497 0.000 0.992 117 I CA -1.101 60.113 61.300 -0.143 0.000 1.162 117 I CB 0.921 38.992 38.000 0.119 0.000 1.332 117 I HN 0.603 nan 8.210 nan 0.000 0.458 118 F N 6.968 126.933 119.950 0.024 0.000 2.561 118 F HA 0.530 5.057 4.527 0.000 0.000 0.313 118 F C -2.247 173.438 175.800 -0.192 0.000 1.126 118 F CA -1.869 56.058 58.000 -0.120 0.000 0.918 118 F CB 1.685 40.592 39.000 -0.155 0.000 1.199 118 F HN 0.259 nan 8.300 nan 0.000 0.444 119 P HA 0.309 nan 4.420 nan 0.000 0.278 119 P C -2.746 174.419 177.300 -0.225 0.000 1.266 119 P CA -1.810 61.021 63.100 -0.450 0.000 0.807 119 P CB 0.253 31.475 31.700 -0.797 0.000 1.094 120 P HA 0.010 nan 4.420 nan 0.000 0.266 120 P C 0.291 177.481 177.300 -0.183 0.000 1.193 120 P CA 0.376 63.296 63.100 -0.300 0.000 0.770 120 P CB 0.033 31.414 31.700 -0.532 0.000 0.836 121 S N 0.341 115.956 115.700 -0.142 0.000 2.632 121 S HA 0.124 4.594 4.470 0.000 0.000 0.267 121 S C 1.560 176.113 174.600 -0.078 0.000 1.276 121 S CA -0.061 58.084 58.200 -0.093 0.000 0.998 121 S CB 0.914 64.066 63.200 -0.080 0.000 0.953 121 S HN 0.393 nan 8.310 nan 0.000 0.547 122 S N 0.804 116.475 115.700 -0.048 0.000 2.370 122 S HA -0.166 4.304 4.470 0.000 0.000 0.226 122 S C 1.592 176.172 174.600 -0.034 0.000 1.033 122 S CA 1.881 60.063 58.200 -0.030 0.000 1.011 122 S CB -0.804 62.385 63.200 -0.018 0.000 0.852 122 S HN 0.811 nan 8.310 nan 0.000 0.457 123 E N 0.964 121.141 120.200 -0.039 0.000 2.028 123 E HA -0.135 4.215 4.350 0.000 0.000 0.191 123 E C 2.239 178.813 176.600 -0.045 0.000 0.988 123 E CA 1.224 57.602 56.400 -0.036 0.000 0.799 123 E CB -0.374 29.305 29.700 -0.036 0.000 0.755 123 E HN 0.595 nan 8.360 nan 0.000 0.447 124 Q N 0.366 120.128 119.800 -0.063 0.000 2.135 124 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 124 Q C 2.095 178.051 176.000 -0.073 0.000 0.981 124 Q CA 1.166 56.923 55.803 -0.076 0.000 0.856 124 Q CB -0.093 28.581 28.738 -0.108 0.000 0.902 124 Q HN 0.305 nan 8.270 nan 0.000 0.425 125 L N -0.121 121.058 121.223 -0.073 0.000 2.141 125 L HA -0.161 4.179 4.340 0.000 0.000 0.209 125 L C 2.407 179.264 176.870 -0.022 0.000 1.094 125 L CA 1.438 56.247 54.840 -0.052 0.000 0.763 125 L CB -0.386 41.653 42.059 -0.033 0.000 0.908 125 L HN 0.268 nan 8.230 nan 0.000 0.437 126 T N -1.409 113.132 114.554 -0.020 0.000 2.720 126 T HA -0.183 4.167 4.350 0.000 0.000 0.268 126 T C 1.933 176.624 174.700 -0.015 0.000 1.037 126 T CA 1.705 63.797 62.100 -0.012 0.000 1.144 126 T CB -0.258 68.602 68.868 -0.013 0.000 0.864 126 T HN 0.260 nan 8.240 nan 0.000 0.444 127 S N 0.192 115.877 115.700 -0.025 0.000 2.547 127 S HA 0.238 4.708 4.470 0.000 0.000 0.235 127 S C 1.918 176.504 174.600 -0.023 0.000 0.980 127 S CA 0.722 58.907 58.200 -0.025 0.000 0.941 127 S CB -0.412 62.768 63.200 -0.033 0.000 0.763 127 S HN 0.839 nan 8.310 nan 0.000 0.532 128 G N 0.541 109.328 108.800 -0.022 0.000 2.175 128 G HA2 -0.140 3.820 3.960 0.000 0.000 0.244 128 G HA3 -0.140 3.820 3.960 0.000 0.000 0.244 128 G C 0.210 175.096 174.900 -0.023 0.000 0.982 128 G CA -0.226 44.866 45.100 -0.014 0.000 0.641 128 G HN 0.854 nan 8.290 nan 0.000 0.527 129 G N -0.905 107.866 108.800 -0.048 0.000 2.552 129 G HA2 0.932 4.892 3.960 0.000 0.000 0.324 129 G HA3 0.932 4.892 3.960 0.000 0.000 0.324 129 G C -0.371 174.454 174.900 -0.126 0.000 1.217 129 G CA -0.077 44.980 45.100 -0.071 0.000 0.989 129 G HN 1.718 nan 8.290 nan 0.000 0.490 130 A N -0.141 122.572 122.820 -0.177 0.000 2.485 130 A HA 0.686 5.006 4.320 0.000 0.000 0.285 130 A C -0.622 176.764 177.584 -0.329 0.000 1.045 130 A CA -0.429 51.405 52.037 -0.338 0.000 0.792 130 A CB 1.257 19.960 19.000 -0.495 0.000 1.307 130 A HN 0.877 nan 8.150 nan 0.000 0.406 131 S N 1.029 116.532 115.700 -0.329 0.000 2.605 131 S HA 0.611 5.081 4.470 0.000 0.000 0.308 131 S C -0.334 174.091 174.600 -0.291 0.000 1.113 131 S CA -0.531 57.498 58.200 -0.285 0.000 1.049 131 S CB 1.568 64.644 63.200 -0.206 0.000 1.001 131 S HN 0.778 nan 8.310 nan 0.000 0.480 132 V N 3.524 123.243 119.914 -0.325 0.000 2.427 132 V HA 0.608 4.728 4.120 0.000 0.000 0.286 132 V C -0.069 175.933 176.094 -0.154 0.000 1.034 132 V CA -0.577 61.608 62.300 -0.191 0.000 0.893 132 V CB 1.444 33.176 31.823 -0.152 0.000 0.982 132 V HN 0.640 nan 8.190 nan 0.000 0.452 133 V N 3.097 123.070 119.914 0.098 0.000 2.914 133 V HA 0.560 4.680 4.120 0.000 0.000 0.314 133 V C -0.684 175.570 176.094 0.267 0.000 1.084 133 V CA -0.440 61.914 62.300 0.090 0.000 0.963 133 V CB 2.275 33.993 31.823 -0.175 0.000 1.025 133 V HN 1.003 nan 8.190 nan 0.000 0.432 134 c N 4.379 123.080 118.600 0.168 0.000 2.505 134 c HA 0.653 5.223 4.570 0.000 0.000 0.342 134 c C -0.896 173.218 174.090 0.040 0.000 1.121 134 c CA -0.834 55.562 56.329 0.113 0.000 1.306 134 c CB 0.213 42.771 42.510 0.079 0.000 1.897 134 c HN 0.646 nan 8.230 nan 0.000 0.446 135 F N 5.028 125.115 119.950 0.227 0.000 2.379 135 F HA 0.724 5.251 4.527 0.000 0.000 0.332 135 F C 0.028 175.874 175.800 0.077 0.000 1.096 135 F CA -1.021 57.067 58.000 0.146 0.000 1.105 135 F CB 1.107 40.225 39.000 0.196 0.000 1.189 135 F HN 0.221 nan 8.300 nan 0.000 0.515 136 L N 3.901 125.285 121.223 0.268 0.000 2.442 136 L HA 0.401 4.741 4.340 0.000 0.000 0.261 136 L C -0.661 176.385 176.870 0.293 0.000 1.000 136 L CA -0.525 54.408 54.840 0.156 0.000 0.882 136 L CB 0.737 42.776 42.059 -0.035 0.000 1.207 136 L HN 0.382 nan 8.230 nan 0.000 0.443 137 N N 1.630 120.479 118.700 0.248 0.000 2.466 137 N HA 0.404 5.144 4.740 0.000 0.000 0.294 137 N C -0.261 175.389 175.510 0.233 0.000 1.129 137 N CA -0.731 52.441 53.050 0.203 0.000 0.931 137 N CB 0.851 39.397 38.487 0.099 0.000 1.193 137 N HN 0.411 nan 8.380 nan 0.000 0.500 138 N N -0.213 118.543 118.700 0.095 0.000 2.641 138 N HA -0.207 4.533 4.740 0.000 0.000 0.267 138 N C -1.482 174.114 175.510 0.144 0.000 1.087 138 N CA 0.686 53.760 53.050 0.041 0.000 0.731 138 N CB -1.473 37.045 38.487 0.050 0.000 0.886 138 N HN 0.473 nan 8.380 nan 0.000 0.547 139 F N -1.838 118.187 119.950 0.125 0.000 2.611 139 F HA 0.847 5.374 4.527 0.000 0.000 0.324 139 F C -0.535 175.463 175.800 0.330 0.000 1.061 139 F CA -1.461 56.612 58.000 0.122 0.000 0.954 139 F CB 1.442 40.364 39.000 -0.129 0.000 1.301 139 F HN 0.023 nan 8.300 nan 0.000 0.482 140 Y N 2.067 122.648 120.300 0.467 0.000 2.482 140 Y HA 0.571 5.121 4.550 0.000 0.000 0.334 140 Y C -2.927 173.295 175.900 0.537 0.000 1.091 140 Y CA -2.282 56.092 58.100 0.457 0.000 1.027 140 Y CB 2.624 41.249 38.460 0.275 0.000 1.306 140 Y HN 0.502 nan 8.280 nan 0.000 0.446 141 P HA 0.152 nan 4.420 nan 0.000 0.289 141 P C -0.039 177.289 177.300 0.048 0.000 1.299 141 P CA -0.187 62.589 63.100 -0.540 0.000 0.766 141 P CB 1.163 32.573 31.700 -0.482 0.000 1.226 142 K N -0.661 119.550 120.400 -0.315 0.000 2.209 142 K HA -0.121 4.199 4.320 0.000 0.000 0.204 142 K C 0.279 176.950 176.600 0.118 0.000 1.048 142 K CA 0.956 57.035 56.287 -0.347 0.000 0.940 142 K CB -0.385 31.419 32.500 -1.160 0.000 0.729 142 K HN 0.350 nan 8.250 nan 0.000 0.451 143 D N 0.941 121.352 120.400 0.018 0.000 2.401 143 D HA 0.147 4.787 4.640 0.000 0.000 0.254 143 D C -0.784 175.632 176.300 0.193 0.000 1.192 143 D CA 0.518 54.548 54.000 0.050 0.000 0.885 143 D CB 0.377 41.160 40.800 -0.028 0.000 1.147 143 D HN 0.210 nan 8.370 nan 0.000 0.478 144 I N 2.933 123.617 120.570 0.190 0.000 2.828 144 I HA 0.248 4.418 4.170 0.000 0.000 0.295 144 I C -1.636 174.564 176.117 0.138 0.000 1.459 144 I CA -0.733 60.646 61.300 0.132 0.000 1.015 144 I CB 1.844 39.791 38.000 -0.088 0.000 1.345 144 I HN 0.098 nan 8.210 nan 0.000 0.449 145 N N 4.164 122.894 118.700 0.051 0.000 2.321 145 N HA 0.698 5.438 4.740 0.000 0.000 0.299 145 N C -1.571 173.920 175.510 -0.032 0.000 1.048 145 N CA -0.303 52.771 53.050 0.040 0.000 0.836 145 N CB 2.649 41.151 38.487 0.026 0.000 1.269 145 N HN 0.253 nan 8.380 nan 0.000 0.486 146 V N 2.149 122.043 119.914 -0.033 0.000 2.540 146 V HA 0.452 4.572 4.120 0.000 0.000 0.302 146 V C -0.208 175.821 176.094 -0.107 0.000 1.035 146 V CA -0.729 61.494 62.300 -0.128 0.000 0.873 146 V CB 1.885 33.605 31.823 -0.172 0.000 0.992 146 V HN 0.466 nan 8.190 nan 0.000 0.428 147 K N 3.202 123.494 120.400 -0.180 0.000 2.270 147 K HA 0.483 4.803 4.320 0.000 0.000 0.255 147 K C -1.572 174.882 176.600 -0.242 0.000 0.936 147 K CA -0.461 55.759 56.287 -0.111 0.000 0.809 147 K CB 1.843 34.302 32.500 -0.069 0.000 1.131 147 K HN 0.585 nan 8.250 nan 0.000 0.427 148 W N 2.674 123.971 121.300 -0.004 0.000 2.390 148 W HA 0.339 4.999 4.660 0.000 0.000 0.312 148 W C -0.066 176.440 176.519 -0.022 0.000 1.123 148 W CA -0.481 56.864 57.345 -0.000 0.000 1.202 148 W CB 1.103 30.575 29.460 0.021 0.000 1.251 148 W HN 0.157 nan 8.180 nan 0.000 0.511 149 K N 4.416 124.923 120.400 0.178 0.000 2.450 149 K HA 0.476 4.796 4.320 0.000 0.000 0.257 149 K C -0.910 175.685 176.600 -0.009 0.000 0.953 149 K CA -0.701 55.614 56.287 0.047 0.000 0.844 149 K CB 1.495 33.980 32.500 -0.025 0.000 1.103 149 K HN 0.354 nan 8.250 nan 0.000 0.429 150 I N 3.228 123.746 120.570 -0.087 0.000 2.312 150 I HA 0.060 4.230 4.170 0.000 0.000 0.290 150 I C -0.329 175.587 176.117 -0.334 0.000 1.008 150 I CA -0.278 60.846 61.300 -0.293 0.000 1.226 150 I CB 1.175 39.003 38.000 -0.287 0.000 1.371 150 I HN 0.637 nan 8.210 nan 0.000 0.468 151 D N 5.834 126.015 120.400 -0.366 0.000 2.686 151 D HA -0.210 4.430 4.640 0.000 0.000 0.235 151 D C 1.184 177.398 176.300 -0.143 0.000 1.160 151 D CA 1.674 55.544 54.000 -0.215 0.000 0.645 151 D CB -0.825 39.907 40.800 -0.114 0.000 1.039 151 D HN 1.090 nan 8.370 nan 0.000 0.423 152 G N -1.214 107.505 108.800 -0.135 0.000 2.304 152 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 152 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 152 G C 0.489 175.346 174.900 -0.071 0.000 1.014 152 G CA 0.615 45.663 45.100 -0.088 0.000 0.619 152 G HN 0.842 nan 8.290 nan 0.000 0.525 153 S N 0.975 116.623 115.700 -0.086 0.000 2.523 153 S HA 0.459 4.929 4.470 0.000 0.000 0.275 153 S C 0.379 174.954 174.600 -0.042 0.000 1.281 153 S CA -0.151 58.011 58.200 -0.064 0.000 1.050 153 S CB 0.972 64.124 63.200 -0.082 0.000 0.937 153 S HN 0.423 nan 8.310 nan 0.000 0.492 154 E N 2.246 122.438 120.200 -0.013 0.000 2.392 154 E HA 0.094 4.444 4.350 0.000 0.000 0.264 154 E C -0.292 176.330 176.600 0.036 0.000 1.024 154 E CA -0.059 56.353 56.400 0.021 0.000 0.903 154 E CB 0.485 30.197 29.700 0.020 0.000 0.963 154 E HN 0.414 nan 8.360 nan 0.000 0.432 155 R N 2.671 123.225 120.500 0.090 0.000 2.451 155 R HA 0.125 4.465 4.340 0.000 0.000 0.307 155 R C 0.266 176.634 176.300 0.113 0.000 0.965 155 R CA -0.046 56.106 56.100 0.085 0.000 0.865 155 R CB 0.887 31.237 30.300 0.084 0.000 1.174 155 R HN 0.581 nan 8.270 nan 0.000 0.455 156 Q N 1.587 121.431 119.800 0.073 0.000 2.226 156 Q HA 0.204 4.544 4.340 0.000 0.000 0.199 156 Q C -0.200 175.834 176.000 0.057 0.000 0.945 156 Q CA 0.425 56.275 55.803 0.077 0.000 0.861 156 Q CB 0.367 29.140 28.738 0.058 0.000 0.953 156 Q HN 0.586 nan 8.270 nan 0.000 0.490 157 N N 0.686 119.405 118.700 0.033 0.000 2.497 157 N HA 0.098 4.838 4.740 0.000 0.000 0.268 157 N C 0.368 175.875 175.510 -0.006 0.000 1.171 157 N CA 1.018 54.078 53.050 0.017 0.000 0.948 157 N CB 1.057 39.551 38.487 0.013 0.000 1.069 157 N HN 0.416 nan 8.380 nan 0.000 0.460 158 G N 0.612 109.406 108.800 -0.010 0.000 2.182 158 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 158 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 158 G C -0.291 174.566 174.900 -0.071 0.000 1.042 158 G CA -0.217 44.861 45.100 -0.038 0.000 0.775 158 G HN 0.449 nan 8.290 nan 0.000 0.501 159 V N 0.772 120.669 119.914 -0.027 0.000 2.398 159 V HA 0.657 4.777 4.120 0.000 0.000 0.286 159 V C 0.560 176.673 176.094 0.033 0.000 1.026 159 V CA -0.633 61.656 62.300 -0.019 0.000 0.868 159 V CB 1.782 33.665 31.823 0.100 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.443 160 L N 5.637 126.873 121.223 0.022 0.000 2.316 160 L HA 0.555 4.895 4.340 0.000 0.000 0.280 160 L C -0.310 176.601 176.870 0.069 0.000 1.006 160 L CA -0.376 54.493 54.840 0.048 0.000 0.836 160 L CB 1.407 43.480 42.059 0.022 0.000 1.221 160 L HN 0.596 nan 8.230 nan 0.000 0.418 161 N N 1.589 120.338 118.700 0.082 0.000 2.466 161 N HA 0.507 5.247 4.740 0.000 0.000 0.294 161 N C -0.828 174.702 175.510 0.034 0.000 1.129 161 N CA -0.449 52.602 53.050 0.001 0.000 0.931 161 N CB 2.174 40.629 38.487 -0.055 0.000 1.193 161 N HN 0.349 nan 8.380 nan 0.000 0.500 162 S N 0.606 116.259 115.700 -0.079 0.000 2.689 162 S HA 0.346 4.816 4.470 0.000 0.000 0.274 162 S C -1.542 173.070 174.600 0.019 0.000 1.176 162 S CA -0.753 57.498 58.200 0.085 0.000 1.014 162 S CB 0.380 63.636 63.200 0.094 0.000 1.071 162 S HN 0.391 nan 8.310 nan 0.000 0.478 163 W N 3.282 124.659 121.300 0.129 0.000 2.375 163 W HA 0.378 5.038 4.660 0.000 0.000 0.336 163 W C 0.854 177.445 176.519 0.119 0.000 1.160 163 W CA -0.531 56.900 57.345 0.145 0.000 1.266 163 W CB 1.741 31.282 29.460 0.135 0.000 1.195 163 W HN 0.721 nan 8.180 nan 0.000 0.599 164 T N -0.963 113.800 114.554 0.348 0.000 2.934 164 T HA 0.183 4.533 4.350 0.000 0.000 0.283 164 T C 0.128 174.984 174.700 0.260 0.000 1.005 164 T CA -0.827 61.405 62.100 0.219 0.000 1.041 164 T CB 1.580 70.508 68.868 0.100 0.000 1.042 164 T HN 0.237 nan 8.240 nan 0.000 0.505 165 D N 1.104 121.595 120.400 0.151 0.000 2.364 165 D HA -0.014 4.626 4.640 0.000 0.000 0.236 165 D C 0.431 176.715 176.300 -0.026 0.000 1.221 165 D CA 0.199 54.267 54.000 0.115 0.000 0.891 165 D CB 0.487 41.318 40.800 0.051 0.000 1.190 165 D HN 0.661 nan 8.370 nan 0.000 0.449 166 Q N 1.296 120.996 119.800 -0.168 0.000 2.274 166 Q HA -0.076 4.264 4.340 0.000 0.000 0.280 166 Q C -0.114 175.697 176.000 -0.314 0.000 1.047 166 Q CA -0.091 55.331 55.803 -0.634 0.000 0.907 166 Q CB 0.574 29.002 28.738 -0.518 0.000 1.171 166 Q HN 0.328 nan 8.270 nan 0.000 0.381 167 D N 2.581 122.790 120.400 -0.318 0.000 2.472 167 D HA -0.087 4.553 4.640 0.000 0.000 0.248 167 D C 0.731 176.957 176.300 -0.122 0.000 1.174 167 D CA 0.456 54.354 54.000 -0.170 0.000 0.883 167 D CB 0.883 41.594 40.800 -0.148 0.000 1.149 167 D HN 0.720 nan 8.370 nan 0.000 0.488 168 S N 3.526 119.181 115.700 -0.076 0.000 2.537 168 S HA -0.130 4.340 4.470 0.000 0.000 0.240 168 S C 1.266 175.843 174.600 -0.039 0.000 0.981 168 S CA 0.802 58.975 58.200 -0.045 0.000 0.948 168 S CB 0.169 63.355 63.200 -0.024 0.000 0.759 168 S HN 0.535 nan 8.310 nan 0.000 0.531 169 K N 0.514 120.884 120.400 -0.050 0.000 2.325 169 K HA 0.102 4.422 4.320 0.000 0.000 0.203 169 K C 0.949 177.519 176.600 -0.049 0.000 1.128 169 K CA 0.900 57.163 56.287 -0.041 0.000 0.931 169 K CB 0.191 32.671 32.500 -0.034 0.000 1.125 169 K HN 0.508 nan 8.250 nan 0.000 0.487 170 D N -1.033 119.328 120.400 -0.065 0.000 2.433 170 D HA 0.092 4.732 4.640 0.000 0.000 0.211 170 D C -0.262 175.980 176.300 -0.097 0.000 1.114 170 D CA -0.051 53.907 54.000 -0.069 0.000 0.837 170 D CB 0.709 41.475 40.800 -0.056 0.000 0.984 170 D HN -0.126 nan 8.370 nan 0.000 0.505 171 S N -0.637 114.993 115.700 -0.115 0.000 3.561 171 S HA -0.168 4.302 4.470 0.000 0.000 0.318 171 S C 0.479 174.992 174.600 -0.144 0.000 1.181 171 S CA 1.025 59.141 58.200 -0.140 0.000 0.916 171 S CB -2.312 60.806 63.200 -0.137 0.000 0.966 171 S HN 0.864 nan 8.310 nan 0.000 0.550 172 T N -1.510 112.936 114.554 -0.180 0.000 2.923 172 T HA 0.795 5.145 4.350 0.000 0.000 0.281 172 T C -0.369 174.049 174.700 -0.469 0.000 0.995 172 T CA -0.612 61.394 62.100 -0.157 0.000 0.985 172 T CB 1.180 70.004 68.868 -0.074 0.000 1.114 172 T HN 0.164 nan 8.240 nan 0.000 0.548 173 Y N -0.961 119.143 120.300 -0.327 0.000 2.602 173 Y HA 0.704 5.254 4.550 0.000 0.000 0.342 173 Y C 0.472 175.899 175.900 -0.788 0.000 1.029 173 Y CA -0.840 56.975 58.100 -0.475 0.000 1.080 173 Y CB 2.687 40.843 38.460 -0.506 0.000 1.284 173 Y HN 0.827 nan 8.280 nan 0.000 0.485 174 S N 1.775 117.344 115.700 -0.217 0.000 2.661 174 S HA 0.764 5.234 4.470 0.000 0.000 0.285 174 S C -1.476 173.210 174.600 0.144 0.000 1.138 174 S CA -0.930 57.258 58.200 -0.020 0.000 0.855 174 S CB 2.238 65.436 63.200 -0.002 0.000 1.136 174 S HN 0.638 nan 8.310 nan 0.000 0.484 175 M N 1.991 121.690 119.600 0.167 0.000 2.414 175 M HA 0.504 4.984 4.480 0.000 0.000 0.287 175 M C -1.695 174.615 176.300 0.017 0.000 1.181 175 M CA -0.386 54.840 55.300 -0.125 0.000 0.933 175 M CB 1.943 34.215 32.600 -0.547 0.000 1.732 175 M HN 0.724 nan 8.290 nan 0.000 0.486 176 S N 2.465 118.180 115.700 0.025 0.000 2.472 176 S HA 0.729 5.199 4.470 0.000 0.000 0.303 176 S C -0.889 173.738 174.600 0.046 0.000 1.099 176 S CA -0.538 57.775 58.200 0.188 0.000 1.077 176 S CB 1.913 65.328 63.200 0.359 0.000 1.031 176 S HN 0.711 nan 8.310 nan 0.000 0.487 177 S N 1.684 117.453 115.700 0.115 0.000 2.482 177 S HA 0.723 5.193 4.470 0.000 0.000 0.303 177 S C -0.927 173.850 174.600 0.294 0.000 1.091 177 S CA -0.420 57.910 58.200 0.216 0.000 1.057 177 S CB 1.203 64.596 63.200 0.322 0.000 1.031 177 S HN 0.843 nan 8.310 nan 0.000 0.485 178 T N 4.530 119.164 114.554 0.134 0.000 2.840 178 T HA 0.433 4.783 4.350 0.000 0.000 0.287 178 T C -1.173 173.336 174.700 -0.318 0.000 0.991 178 T CA -0.400 61.653 62.100 -0.078 0.000 0.964 178 T CB 1.069 69.893 68.868 -0.073 0.000 0.954 178 T HN 0.512 nan 8.240 nan 0.000 0.438 179 L N 4.335 125.123 121.223 -0.726 0.000 2.272 179 L HA 0.677 5.017 4.340 0.000 0.000 0.289 179 L C -0.352 176.250 176.870 -0.446 0.000 1.032 179 L CA 0.232 54.601 54.840 -0.785 0.000 0.810 179 L CB 0.918 42.135 42.059 -1.404 0.000 1.205 179 L HN 0.581 nan 8.230 nan 0.000 0.422 180 T N 6.434 120.823 114.554 -0.275 0.000 2.829 180 T HA 0.813 5.163 4.350 0.000 0.000 0.280 180 T C -0.705 173.915 174.700 -0.133 0.000 0.999 180 T CA -0.441 61.544 62.100 -0.192 0.000 0.983 180 T CB 1.385 70.172 68.868 -0.134 0.000 0.968 180 T HN 0.533 nan 8.240 nan 0.000 0.446 181 L N -0.610 120.549 121.223 -0.106 0.000 2.630 181 L HA 0.789 5.129 4.340 0.000 0.000 0.258 181 L C 0.355 177.211 176.870 -0.023 0.000 1.072 181 L CA -1.361 53.457 54.840 -0.036 0.000 0.885 181 L CB 0.216 42.287 42.059 0.020 0.000 1.502 181 L HN 0.651 nan 8.230 nan 0.000 0.406 182 T N -2.992 111.573 114.554 0.018 0.000 2.856 182 T HA 0.184 4.534 4.350 0.000 0.000 0.306 182 T C 0.901 175.639 174.700 0.064 0.000 1.062 182 T CA 0.141 62.256 62.100 0.025 0.000 1.083 182 T CB 0.758 69.646 68.868 0.034 0.000 0.984 182 T HN 0.881 nan 8.240 nan 0.000 0.542 183 K N 0.551 120.981 120.400 0.050 0.000 2.063 183 K HA -0.200 4.120 4.320 0.000 0.000 0.208 183 K C 1.459 178.152 176.600 0.155 0.000 1.048 183 K CA 1.983 58.329 56.287 0.098 0.000 0.928 183 K CB -0.306 32.227 32.500 0.055 0.000 0.713 183 K HN 0.648 nan 8.250 nan 0.000 0.442 184 D N 0.735 121.194 120.400 0.099 0.000 2.097 184 D HA -0.143 4.497 4.640 0.000 0.000 0.195 184 D C 1.819 178.183 176.300 0.107 0.000 0.989 184 D CA 1.209 55.259 54.000 0.083 0.000 0.827 184 D CB -0.171 40.659 40.800 0.050 0.000 0.966 184 D HN 0.352 nan 8.370 nan 0.000 0.456 185 E N -0.359 119.921 120.200 0.132 0.000 2.049 185 E HA -0.237 4.113 4.350 0.000 0.000 0.198 185 E C 2.047 178.828 176.600 0.301 0.000 1.007 185 E CA 0.966 57.481 56.400 0.192 0.000 0.809 185 E CB -0.280 29.521 29.700 0.170 0.000 0.749 185 E HN 0.287 nan 8.360 nan 0.000 0.450 186 Y N 1.827 122.215 120.300 0.147 0.000 2.069 186 Y HA -0.275 4.275 4.550 0.000 0.000 0.278 186 Y C 1.776 177.814 175.900 0.230 0.000 1.175 186 Y CA 2.004 60.214 58.100 0.184 0.000 1.134 186 Y CB -0.131 38.350 38.460 0.035 0.000 0.965 186 Y HN 0.021 nan 8.280 nan 0.000 0.498 187 E N -0.527 119.744 120.200 0.117 0.000 2.482 187 E HA -0.073 4.277 4.350 0.000 0.000 0.196 187 E C 1.522 178.082 176.600 -0.066 0.000 1.047 187 E CA 0.093 56.475 56.400 -0.029 0.000 0.869 187 E CB -0.032 29.701 29.700 0.054 0.000 0.836 187 E HN 0.392 nan 8.360 nan 0.000 0.520 188 R N 0.574 121.031 120.500 -0.072 0.000 2.391 188 R HA 0.108 4.448 4.340 0.000 0.000 0.249 188 R C -0.338 175.586 176.300 -0.628 0.000 0.957 188 R CA 0.220 56.152 56.100 -0.280 0.000 1.093 188 R CB 0.216 30.341 30.300 -0.291 0.000 1.156 188 R HN 0.114 nan 8.270 nan 0.000 0.526 189 H N -2.035 116.999 119.070 -0.061 0.000 3.079 189 H HA 0.032 4.588 4.556 0.000 0.000 0.356 189 H C -0.221 174.988 175.328 -0.199 0.000 1.221 189 H CA -0.692 55.270 56.048 -0.144 0.000 1.185 189 H CB 1.710 31.353 29.762 -0.197 0.000 1.882 189 H HN -0.103 nan 8.280 nan 0.000 0.543 190 N N 0.967 119.595 118.700 -0.120 0.000 2.349 190 N HA -0.084 4.656 4.740 0.000 0.000 0.180 190 N C -0.007 175.389 175.510 -0.190 0.000 1.024 190 N CA 0.767 53.750 53.050 -0.112 0.000 0.869 190 N CB 0.571 39.013 38.487 -0.075 0.000 1.022 190 N HN 0.471 nan 8.380 nan 0.000 0.433 191 S N -0.966 114.490 115.700 -0.407 0.000 2.482 191 S HA 0.499 4.969 4.470 0.000 0.000 0.303 191 S C -1.382 172.760 174.600 -0.765 0.000 1.091 191 S CA -0.742 57.204 58.200 -0.423 0.000 1.057 191 S CB 1.047 64.097 63.200 -0.249 0.000 1.031 191 S HN 0.161 nan 8.310 nan 0.000 0.485 192 Y N 0.960 120.963 120.300 -0.494 0.000 2.331 192 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 192 Y C 0.483 176.236 175.900 -0.246 0.000 0.960 192 Y CA -0.536 57.335 58.100 -0.382 0.000 1.130 192 Y CB 2.484 40.586 38.460 -0.596 0.000 1.164 192 Y HN 0.735 nan 8.280 nan 0.000 0.458 193 T N 2.132 116.717 114.554 0.051 0.000 2.912 193 T HA 0.447 4.797 4.350 0.000 0.000 0.288 193 T C -1.355 173.264 174.700 -0.134 0.000 1.030 193 T CA -0.581 61.501 62.100 -0.030 0.000 1.020 193 T CB 1.556 70.378 68.868 -0.077 0.000 1.056 193 T HN 0.692 nan 8.240 nan 0.000 0.480 194 c N 2.993 121.408 118.600 -0.309 0.000 2.547 194 c HA 0.464 5.034 4.570 0.000 0.000 0.327 194 c C -0.502 173.355 174.090 -0.389 0.000 1.076 194 c CA -0.522 55.424 56.329 -0.638 0.000 1.390 194 c CB -0.656 41.456 42.510 -0.663 0.000 1.918 194 c HN 0.898 nan 8.230 nan 0.000 0.438 195 E N 3.190 123.177 120.200 -0.354 0.000 2.151 195 E HA 0.610 4.960 4.350 0.000 0.000 0.275 195 E C -0.436 176.036 176.600 -0.213 0.000 0.936 195 E CA -0.200 56.070 56.400 -0.217 0.000 0.777 195 E CB 1.907 31.517 29.700 -0.151 0.000 1.108 195 E HN 0.782 nan 8.360 nan 0.000 0.401 196 A N 2.746 125.467 122.820 -0.165 0.000 2.303 196 A HA 0.515 4.835 4.320 0.000 0.000 0.320 196 A C -0.348 177.185 177.584 -0.085 0.000 1.192 196 A CA -0.644 51.304 52.037 -0.148 0.000 0.821 196 A CB 0.889 19.787 19.000 -0.170 0.000 1.188 196 A HN 0.516 nan 8.150 nan 0.000 0.492 197 T N 2.133 116.653 114.554 -0.057 0.000 2.797 197 T HA 0.643 4.993 4.350 0.000 0.000 0.279 197 T C -0.578 174.154 174.700 0.052 0.000 0.991 197 T CA -0.273 61.822 62.100 -0.010 0.000 0.979 197 T CB 0.758 69.617 68.868 -0.015 0.000 0.943 197 T HN 0.753 nan 8.240 nan 0.000 0.444 198 H N 1.249 120.278 119.070 -0.068 0.000 3.046 198 H HA 0.271 4.827 4.556 0.000 0.000 0.363 198 H C 0.741 176.056 175.328 -0.021 0.000 1.203 198 H CA -0.685 55.326 56.048 -0.062 0.000 1.169 198 H CB 2.046 31.749 29.762 -0.098 0.000 1.851 198 H HN 0.653 nan 8.280 nan 0.000 0.546 199 K N 0.934 120.962 120.400 -0.619 0.000 2.071 199 K HA -0.216 4.104 4.320 0.000 0.000 0.217 199 K C 1.525 177.983 176.600 -0.236 0.000 1.054 199 K CA 2.924 58.969 56.287 -0.403 0.000 0.937 199 K CB -0.356 31.875 32.500 -0.449 0.000 0.719 199 K HN 0.717 nan 8.250 nan 0.000 0.454 200 T N -1.840 112.569 114.554 -0.241 0.000 2.896 200 T HA -0.114 4.236 4.350 0.000 0.000 0.270 200 T C 0.993 175.716 174.700 0.038 0.000 1.104 200 T CA 1.124 63.236 62.100 0.021 0.000 1.115 200 T CB -0.142 68.865 68.868 0.231 0.000 0.843 200 T HN 0.153 nan 8.240 nan 0.000 0.523 201 S N -0.130 115.582 115.700 0.020 0.000 2.548 201 S HA 0.480 4.950 4.470 0.000 0.000 0.276 201 S C 1.049 175.649 174.600 -0.000 0.000 1.129 201 S CA -0.178 58.035 58.200 0.021 0.000 0.931 201 S CB 1.837 65.061 63.200 0.040 0.000 1.068 201 S HN 0.402 nan 8.310 nan 0.000 0.480 202 T N 1.015 115.568 114.554 -0.002 0.000 2.857 202 T HA 0.102 4.452 4.350 0.000 0.000 0.266 202 T C 1.025 175.720 174.700 -0.009 0.000 1.048 202 T CA 0.933 63.028 62.100 -0.008 0.000 1.139 202 T CB -0.452 68.412 68.868 -0.006 0.000 0.874 202 T HN 0.770 nan 8.240 nan 0.000 0.455 203 S N 1.946 117.642 115.700 -0.006 0.000 2.621 203 S HA 0.652 5.122 4.470 0.000 0.000 0.302 203 S C -2.980 171.613 174.600 -0.012 0.000 1.093 203 S CA -1.795 56.399 58.200 -0.011 0.000 1.017 203 S CB 1.737 64.930 63.200 -0.011 0.000 1.077 203 S HN 0.116 nan 8.310 nan 0.000 0.517 204 P HA 0.266 nan 4.420 nan 0.000 0.271 204 P C -0.796 176.484 177.300 -0.032 0.000 1.233 204 P CA -0.342 62.739 63.100 -0.031 0.000 0.789 204 P CB 0.320 31.992 31.700 -0.046 0.000 0.951 205 I N 1.016 121.560 120.570 -0.043 0.000 2.312 205 I HA 0.184 4.354 4.170 0.000 0.000 0.290 205 I C -0.150 175.923 176.117 -0.073 0.000 1.008 205 I CA -0.680 60.591 61.300 -0.047 0.000 1.226 205 I CB 1.234 39.208 38.000 -0.044 0.000 1.371 205 I HN -0.036 nan 8.210 nan 0.000 0.468 206 V N 7.360 127.235 119.914 -0.064 0.000 2.448 206 V HA 0.489 4.609 4.120 0.000 0.000 0.295 206 V C -0.107 175.945 176.094 -0.069 0.000 1.025 206 V CA -0.777 61.475 62.300 -0.081 0.000 0.859 206 V CB 1.643 33.425 31.823 -0.068 0.000 0.988 206 V HN 0.542 nan 8.190 nan 0.000 0.431 207 K N 3.096 123.443 120.400 -0.087 0.000 2.371 207 K HA 0.866 5.186 4.320 0.000 0.000 0.251 207 K C -0.512 176.066 176.600 -0.037 0.000 0.934 207 K CA -0.419 55.835 56.287 -0.055 0.000 0.798 207 K CB 2.453 34.916 32.500 -0.062 0.000 1.204 207 K HN 0.918 nan 8.250 nan 0.000 0.427 208 S N 0.580 116.293 115.700 0.022 0.000 2.636 208 S HA 0.785 5.255 4.470 0.000 0.000 0.268 208 S C -1.260 173.435 174.600 0.159 0.000 1.159 208 S CA -0.982 57.243 58.200 0.042 0.000 0.815 208 S CB 1.063 64.232 63.200 -0.051 0.000 1.130 208 S HN 0.530 nan 8.310 nan 0.000 0.471 209 F N -0.894 119.122 119.950 0.109 0.000 2.662 209 F HA 0.732 5.259 4.527 0.000 0.000 0.312 209 F C -1.377 174.507 175.800 0.139 0.000 1.113 209 F CA -0.985 57.076 58.000 0.101 0.000 0.951 209 F CB 1.274 40.335 39.000 0.102 0.000 1.344 209 F HN 0.652 nan 8.300 nan 0.000 0.462 210 N N 1.873 120.771 118.700 0.329 0.000 2.399 210 N HA 0.297 5.037 4.740 0.000 0.000 0.280 210 N C 0.182 175.874 175.510 0.302 0.000 1.008 210 N CA -0.734 52.432 53.050 0.194 0.000 0.894 210 N CB 2.507 41.047 38.487 0.089 0.000 1.273 210 N HN 0.633 nan 8.380 nan 0.000 0.486 211 R N 1.182 121.858 120.500 0.294 0.000 2.105 211 R HA -0.151 4.189 4.340 0.000 0.000 0.239 211 R C 1.180 177.555 176.300 0.126 0.000 1.135 211 R CA 1.386 57.626 56.100 0.232 0.000 0.967 211 R CB -0.291 30.076 30.300 0.112 0.000 0.861 211 R HN 0.598 nan 8.270 nan 0.000 0.442 212 N N 1.436 120.185 118.700 0.082 0.000 2.680 212 N HA -0.108 4.632 4.740 0.000 0.000 0.197 212 N C -0.272 175.272 175.510 0.057 0.000 1.288 212 N CA 0.704 53.784 53.050 0.050 0.000 0.924 212 N CB -0.062 38.440 38.487 0.024 0.000 1.025 212 N HN 0.357 nan 8.380 nan 0.000 0.447 213 E N 0.000 120.249 120.200 0.082 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.442 56.400 0.070 0.000 0.976 213 E CB 0.000 29.748 29.700 0.080 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440